smiles stringlengths 13 37 | canonsmiles stringlengths 12 39 | isSmilesEqual bool 2 classes | generic_scaffold stringlengths 12 31 | scaffold stringlengths 0 37 | rdkit_WT float64 146 259 | rdkit_MR float64 29.7 65.2 | rdkit_LogP float64 -3.99 5.42 | rdkit_HA float64 0 7 | rdkit_HD float64 0 5 | rdkit_NumAtoms float64 10 35 | rdkit_TPSA float64 0 158 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CC1C2C=CCC12C1=NSC(N)=N1 | CC1C2C=CCC12c1nsc(N)n1 | false | CC1CCC(C23CCCC2C3C)C1 | C1=CC2CC2(c2ncsn2)C1 | 193.275 | 52.4104 | 1.5839 | 4 | 1 | 24 | 51.8 |
CN(C=NN=C)C1=C(CO)C=CS1 | C=NN=CN(C)c1sccc1CO | false | CCCCC(C)C1CCCC1CC | c1ccsc1 | 197.263 | 56.6858 | 1.3205 | 4 | 1 | 24 | 48.19 |
NC1=C(Cl)C(C#C)=C2C3CC3NN12 | C#Cc1c(Cl)c(N)n2c1C1CC1N2 | false | CCC1C(C)C(C)C2CC3CC3C12 | c1cc2n(c1)NC1CC21 | 193.637 | 52.2961 | 1.118 | 3 | 2 | 21 | 42.98 |
CN=C1N(O)C2=C(C=NO2)S1(=O)=O | CN=C1N(O)c2oncc2S1(=O)=O | false | CCC1C(C)C2CCCC2C1(C)C | N=C1Nc2oncc2S1(=O)=O | 203.179 | 41.3133 | -0.3567 | 6 | 1 | 18 | 96 |
O=C1NC2C=CCON=C2S1(=O)=O | O=C1NC2C=CCON=C2S1(=O)=O | true | CC1CC2CCCCCC2C1(C)C | O=C1NC2C=CCON=C2S1(=O)=O | 202.191 | 43.7665 | -0.6071 | 5 | 1 | 19 | 84.83 |
CC1N=CNN=C(N)C=CS1(=O)=O | CC1N=CNN=C(N)C=CS1(=O)=O | true | CC1CCCCC(C)C(C)(C)CC1 | O=S1(=O)C=CC=NNC=NC1 | 202.239 | 50.7719 | -0.8354 | 6 | 2 | 23 | 96.91 |
OC1C2CC3(OC1C=C3)S(=O)(=O)O2 | O=S1(=O)OC2CC13C=CC(O3)C2O | false | CC1C2CCC3(C2)CC1CC3(C)C | O=S1(=O)OC2CC3C=CC1(C2)O3 | 204.203 | 41.1606 | -0.8691 | 5 | 1 | 21 | 72.83 |
CNCC1=C(SC=C1C1CC1)C#C | C#Cc1scc(C2CC2)c1CNC | false | CCCC1C(CC)CCC1C1CC1 | c1cc(C2CC2)cs1 | 191.299 | 56.9927 | 2.3262 | 2 | 1 | 26 | 12.03 |
ON=C1OCC2=CSC=C2C=C1O | ON=C1OCc2cscc2C=C1O | false | CCC1CCC2CCCC2CC1C | N=C1C=Cc2cscc2CO1 | 197.215 | 48.9353 | 1.9649 | 5 | 2 | 20 | 62.05 |
CC#CC(C(C)=C)C1=C(O)C=NS1 | C=C(C)C(C#CC)c1sncc1O | false | CCCC(C(C)C)C1CCCC1C | c1cnsc1 | 193.271 | 54.7838 | 2.5317 | 3 | 1 | 24 | 33.12 |
CC1OCC1CS(=O)(=O)CC(C)=C | C=C(C)CS(=O)(=O)CC1COC1C | false | CC(C)CC(C)(C)CC1CCC1C | C1COC1 | 204.291 | 52.3718 | 1.0122 | 3 | 0 | 29 | 43.37 |
NC(=N)CCC1=C(O)C(=CS1)C#N | N#Cc1csc(CCC(=N)N)c1O | false | CCC1CCC(CCC(C)C)C1C | c1ccsc1 | 195.247 | 50.9339 | 1.19395 | 4 | 3 | 22 | 93.89 |
CC(=O)C1(CS(=O)(=O)C2CN2)CO1 | CC(=O)C1(CS(=O)(=O)C2CN2)CO1 | true | CC(C)C1(CC(C)(C)C2CC2)CC1 | O=S(=O)(CC1CO1)C1CN1 | 205.235 | 44.9415 | -1.3115 | 5 | 1 | 24 | 85.68 |
NC1=NC(=CS1)C1CON=CC1=O | Nc1nc(C2CON=CC2=O)cs1 | false | CC1CCC(C2CCCCC2C)C1 | O=C1C=NOCC1c1cscn1 | 197.219 | 48.7184 | 0.394 | 6 | 1 | 20 | 77.57 |
COC1=CCS(=O)(=O)C11CCC1O | COC1=CCS(=O)(=O)C12CCC2O | false | CCC1CCC(C)(C)C12CCC2C | O=S1(=O)CC=CC12CCC2 | 204.247 | 46.8506 | -0.1614 | 4 | 1 | 25 | 63.6 |
CN(N=C)S(=O)(=O)C(=O)NCC#N | C=NN(C)S(=O)(=O)C(=O)NCC#N | false | CCCCC(C)C(C)(C)C(C)CC | 204.211 | 45.2435 | -0.90322 | 5 | 1 | 21 | 102.63 | |
CC(C=CN1N=CSC1=N)C1CC1 | CC(C=Cn1ncsc1=N)C1CC1 | false | CC1CCCC1CCC(C)C1CC1 | N=c1scnn1C=CCC1CC1 | 195.291 | 53.1767 | 1.94087 | 4 | 1 | 26 | 41.67 |
C=C1OCS(=O)(=O)C2NC2CC1=O | C=C1OCS(=O)(=O)C2NC2CC1=O | true | CC1CCC(C)(C)C2CC2CC1C | C=C1OCS(=O)(=O)C2NC2CC1=O | 203.219 | 44.3475 | -0.8403 | 5 | 1 | 22 | 82.38 |
CC12C(O)CC(N=CN1O)S2(=O)=O | CC12C(O)CC(N=CN1O)S2(=O)=O | true | CC1CCC2CC(C)C1(C)C2(C)C | O=S1(=O)C2CCC1NC=N2 | 206.223 | 43.8541 | -1.0588 | 6 | 2 | 23 | 90.2 |
OCS(=O)(=O)C1=CC2CC1C(=C)C2 | C=C1CC2C=C(S(=O)(=O)CO)C1C2 | false | CCC(C)(C)C1CC2CC(C)C1C2 | C=C1CC2C=CC1C2 | 200.259 | 49.4426 | 0.8309 | 3 | 1 | 25 | 54.37 |
NC1CNN=C2C1CC1=C2SC=C1 | NC1CNN=C2c3sccc3CC21 | false | CC1CCCC2C1CC1CCCC12 | c1cc2c(s1)C1=NNCCC1C2 | 193.275 | 54.0281 | 0.555 | 4 | 2 | 24 | 50.41 |
CC(=O)C(=C)C1=NC(=N)N(S1)C=O | C=C(C(C)=O)c1nc(=N)n(C=O)s1 | false | CCC1CC(C(C)C(C)C)CC1C | N=c1ncs[nH]1 | 197.219 | 47.8222 | 0.06457 | 6 | 1 | 20 | 75.81 |
CC1C2CC(O)C(C12)C1=CC=CS1 | CC1C2CC(O)C(c3cccs3)C12 | false | CC1CC2C(C)C2C1C1CCCC1 | c1csc(C2CCC3CC32)c1 | 194.299 | 53.8278 | 2.4784 | 2 | 1 | 27 | 20.23 |
NC1C=CN2C(=CC(Cl)=C12)[N+]([O-])=O | NC1C=Cn2c([N+](=O)[O-])cc(Cl)c21 | false | CC(C)C1CC(C)C2C(C)CCC12 | C1=Cn2cccc2C1 | 199.597 | 48.3548 | 1.5338 | 4 | 1 | 19 | 74.09 |
NC=CC=NOCC1=CC(Cl)=CS1 | NC=CC=NOCc1cc(Cl)cs1 | false | CCCCCCCC1CCC(C)C1 | c1ccsc1 | 216.693 | 55.9374 | 2.3763 | 4 | 1 | 22 | 47.61 |
C=CC1=C(N=CS1)C1=CCC(=C)O1 | C=Cc1scnc1C1=CCC(=C)O1 | false | CCC1CCCC1C1CCC(C)C1 | C=C1CC=C(c2cscn2)O1 | 191.255 | 55.024 | 3.061 | 3 | 0 | 22 | 22.12 |
CC(=C)N=C(N)C1OCCS1(=O)=O | C=C(C)N=C(N)C1OCCS1(=O)=O | false | CC(C)CC(C)C1CCCC1(C)C | O=S1(=O)CCOC1 | 204.251 | 49.9632 | -0.3517 | 4 | 1 | 25 | 81.75 |
C=CN1CCON2CS(=O)(=O)N=C12 | C=CN1CCON2CS(=O)(=O)N=C12 | true | CCC1CCCC2CC(C)(C)CC12 | O=S1(=O)CN2OCCNC2=N1 | 203.223 | 45.9158 | -0.664 | 5 | 0 | 22 | 62.21 |
CC1C=CN(O)S(=O)(=O)C(C)=C1C | CC1=C(C)S(=O)(=O)N(O)C=CC1C | false | CC1CCC(C)C(C)(C)C(C)C1C | O=S1(=O)C=CCC=CN1 | 203.263 | 49.2233 | 1.4647 | 3 | 1 | 26 | 57.61 |
OC1C2C(=O)NC(=S)NCC12C#C | C#CC12CNC(=S)NC(=O)C1C2O | false | CCC12CCC(C)CC(C)C1C2C | O=C1NC(=S)NCC2CC12 | 196.231 | 49.5062 | -1.399 | 3 | 3 | 21 | 61.36 |
C=CCC1NC11C=CC2=NSN=C12 | C=CCC1NC12C=Cc1nsnc12 | false | CCCC1CC12CCC1CCCC12 | C1=CC2(CN2)c2nsnc21 | 191.259 | 52.3587 | 1.3081 | 4 | 1 | 22 | 47.72 |
ONC1=NSC(CC#CC#C)=C1Cl | C#CC#CCc1snc(NO)c1Cl | false | CCCCCC1CCC(CC)C1C | c1cnsc1 | 212.661 | 52.8462 | 1.7767 | 4 | 2 | 18 | 45.15 |
CN=C1CS(=O)(=O)C(=C)C2(C)CN12 | C=C1C2(C)CN2C(=NC)CS1(=O)=O | false | CCC1CC(C)(C)C(C)C2(C)CC12 | C=C1C2CN2C(=N)CS1(=O)=O | 200.263 | 51.3968 | 0.0311 | 3 | 0 | 25 | 49.51 |
CN1C(C)=C(C2CC2)C2=C1SC=C2 | Cc1c(C2CC2)c2ccsc2n1C | false | CC1C(C)C(C2CC2)C2CCCC12 | c1cc2c(C3CC3)c[nH]c2s1 | 191.299 | 57.508 | 3.42562 | 2 | 0 | 26 | 4.93 |
CNN(CCO)S(=O)(=O)CCOC | CNN(CCO)S(=O)(=O)CCOC | true | CCCCC(C)(C)C(CC)CCC | 212.271 | 48.5143 | -1.6087 | 5 | 2 | 29 | 78.87 | |
CNN=C1SC(OC)=CN1CC=C | C=CCn1cc(OC)sc1=NNC | false | CCCC1CC(CC)CC1CCC | N=c1[nH]ccs1 | 199.279 | 53.6807 | 0.7793 | 5 | 1 | 26 | 38.55 |
C#CC1=NC2=C(O1)C1=C(NCC1)S2 | C#Cc1nc2sc3c(c2o1)CCN3 | false | CCC1CC2CC3CCCC3C2C1 | c1nc2sc3c(c2o1)CCN3 | 190.227 | 52.0147 | 1.8386 | 4 | 1 | 19 | 38.06 |
CC(=C)CCOC1(C)CNS1(=O)=O | C=C(C)CCOC1(C)CNS1(=O)=O | false | CC(C)CCCC1(C)CCC1(C)C | O=S1(=O)CCN1 | 205.279 | 50.7105 | 0.6184 | 3 | 1 | 28 | 55.4 |
CC1=C(SN=N1)N1C=NOCC1=C | C=C1CON=CN1c1snnc1C | false | CC1CCCCC1C1CCCC1C | C=C1CON=CN1c1cnns1 | 196.235 | 50.709 | 1.14012 | 6 | 0 | 21 | 50.61 |
CN1C(=N)C(N)=CS(=O)(=O)C11CC1 | CN1C(=N)C(N)=CS(=O)(=O)C12CC2 | false | CC1CC(C)(C)C2(CC2)C(C)C1C | N=C1C=CS(=O)(=O)C2(CC2)N1 | 201.251 | 48.6449 | -0.38593 | 4 | 2 | 24 | 87.25 |
COC(C)C=C(C)OC1=CSC=N1 | COC(C)C=C(C)Oc1cscn1 | false | CCC(C)CC(C)CC1CCCC1 | c1cscn1 | 199.275 | 52.97 | 2.4606 | 4 | 0 | 26 | 31.35 |
CC1=CC=CC(O1)(C#N)S(N)(=O)=O | CC1=CC=CC(C#N)(S(N)(=O)=O)O1 | false | CCC1(C(C)(C)C)CCCC(C)C1 | C1=CCOC=C1 | 200.219 | 45.4332 | -0.01502 | 4 | 1 | 21 | 93.18 |
O=C1NSC(CC2CCCC=C2)=N1 | O=c1nc(CC2C=CCCC2)s[nH]1 | false | CC1CCC(CC2CCCCC2)C1 | O=c1nc(CC2C=CCCC2)s[nH]1 | 196.275 | 52.9197 | 1.7302 | 3 | 1 | 25 | 45.75 |
NN1C(CC2CC2)=CC2=NSC=C12 | Nn1c(CC2CC2)cc2nscc21 | false | CC1C(CC2CC2)CC2CCCC21 | c1c(CC2CC2)[nH]c2csnc12 | 193.275 | 54.1884 | 1.7641 | 4 | 1 | 24 | 43.84 |
CC1C2C=CS(=O)(=O)C(=NC=N)N12 | CC1C2C=CS(=O)(=O)C(=NC=N)N12 | true | CCCC1C2C(C)C2CCC1(C)C | N=C1N2CC2C=CS1(=O)=O | 199.235 | 49.3675 | -0.03573 | 3 | 1 | 22 | 73.36 |
CC=CNS(=O)(=O)N1CCC1CO | CC=CNS(=O)(=O)N1CCC1CO | true | CCCCC(C)(C)C1CCC1CC | C1CNC1 | 206.267 | 49.0663 | -0.579 | 3 | 2 | 27 | 69.64 |
NC(=S)N(O)C1CC1C1=NOC=C1 | NC(=S)N(O)C1CC1c1ccon1 | false | CC(C)C(C)C1CC1C1CCCC1 | c1cc(C2CC2)no1 | 199.235 | 48.0599 | 0.4653 | 4 | 2 | 22 | 75.52 |
CCC1=COCC2=C(O)C(Cl)=C1N2 | CCC1=COCc2[nH]c1c(Cl)c2O | false | CCC1CCCC2CC1C(C)C2C | C1=Cc2ccc([nH]2)CO1 | 199.637 | 50.5245 | 2.6548 | 2 | 2 | 23 | 45.25 |
NC1=NC=C(S1)C(=NO)C#CC=O | Nc1ncc(C(C#CC=O)=NO)s1 | false | CCCCC(CC)C1CCC(C)C1 | c1cscn1 | 195.203 | 48.6899 | 0.1059 | 6 | 2 | 18 | 88.57 |
O=C1CN=CNCC#CS(=O)(=O)C1 | O=C1CN=CNCC#CS(=O)(=O)C1 | true | CC1CCCCCCCC(C)(C)C1 | O=C1CN=CNCC#CS(=O)(=O)C1 | 200.219 | 47.9315 | -1.4373 | 5 | 1 | 21 | 75.6 |
C=C(OCC=CC1=CSC=N1)C=O | C=C(C=O)OCC=Cc1cscn1 | false | CCC(C)CCCCC1CCCC1 | c1cscn1 | 195.243 | 52.304 | 1.8855 | 4 | 0 | 22 | 39.19 |
CCC12CC1CS(=O)(=O)NCC2O | CCC12CC1CS(=O)(=O)NCC2O | true | CCC12CC1CC(C)(C)CCC2C | O=S1(=O)CC2CC2CCN1 | 205.279 | 48.6273 | -0.3034 | 3 | 2 | 28 | 66.4 |
CC(=O)N1SN2CCCN=C2C1=O | CC(=O)N1SN2CCCN=C2C1=O | true | CC(C)C1CC2CCCCC2C1C | O=C1NSN2CCCN=C12 | 199.235 | 48.743 | 0.0425 | 5 | 0 | 22 | 52.98 |
CC1=C2C=C(SC2=CN1)C(C)(C)C | Cc1[nH]cc2sc(C(C)(C)C)cc12 | false | CC1CCC2CC(C(C)(C)C)CC12 | c1cc2c[nH]cc2s1 | 193.315 | 59.6127 | 3.83532 | 1 | 1 | 28 | 15.79 |
CCN1NC(CS1(=O)=O)C=CC#C | C#CC=CC1CS(=O)(=O)N(CC)N1 | false | CCCCC1CC(CC)C(C)(C)C1 | O=S1(=O)CCNN1 | 200.263 | 51.0635 | -0.2857 | 3 | 1 | 25 | 49.41 |
CNC1C(NO)=CC2=C1NC=C2Cl | CNC1C(NO)=Cc2c(Cl)c[nH]c21 | false | CCC1CC2C(C)CCC2C1CC | C1=Cc2cc[nH]c2C1 | 199.641 | 50.5026 | 1.2619 | 3 | 4 | 23 | 60.08 |
CC1CON2C(C)=CC=C(Cl)C2=N1 | CC1=CC=C(Cl)C2=NC(C)CON12 | false | CC1CCC2C(C)CCC(C)C2C1 | C1=CC2=NCCON2C=C1 | 198.653 | 52.381 | 2.0607 | 3 | 0 | 24 | 24.83 |
CON=C1CNS(=O)(=O)C1CC=O | CON=C1CNS(=O)(=O)C1CC=O | true | CCCC1CCC(C)(C)C1CCC | N=C1CNS(=O)(=O)C1 | 206.223 | 45.8355 | -1.1206 | 5 | 1 | 23 | 84.83 |
C=COC1=CC(OCC2CN2)=NS1 | C=COc1cc(OCC2CN2)ns1 | false | CCCC1CCC(CCC2CC2)C1 | c1cc(OCC2CN2)ns1 | 198.247 | 50.2247 | 1.016 | 5 | 1 | 23 | 53.29 |
CC=CC1C(C)OC1C1=CSN=N1 | CC=CC1C(C)OC1c1csnn1 | false | CCCC1C(C)CC1C1CCCC1 | c1snnc1C1CCO1 | 196.275 | 51.501 | 2.1902 | 4 | 0 | 25 | 35.01 |
CC1NNC(=S)N2CC(N)C(O)C12 | CC1NNC(=S)N2CC(N)C(O)C12 | true | CC1CC2C(C)CCC(C)C2C1C | S=C1NNCC2CCCN12 | 202.283 | 52.8076 | -1.86 | 4 | 4 | 27 | 73.55 |
C#CC1=CSC2=C1OC=CCCC2 | C#Cc1csc2c1OC=CCCC2 | false | CCC1CCC2CCCCCCC12 | C1=COc2ccsc2CCC1 | 190.267 | 54.96 | 2.9582 | 2 | 0 | 23 | 9.23 |
CC1=CC2=C(CC3CN=CN3O2)S1 | Cc1cc2c(s1)CC1CN=CN1O2 | false | CC1CC2CC3CCCC3CC2C1 | C1=NCC2Cc3sccc3ON12 | 194.259 | 52.374 | 1.61892 | 4 | 0 | 23 | 24.83 |
OCCC=CCC#CC1=NN=NS1 | OCCC=CCC#Cc1nnns1 | false | CCCCCCCCC1CCCC1 | c1nnns1 | 195.247 | 50.0418 | 0.6133 | 5 | 1 | 22 | 58.9 |
C=COS(=O)(=O)CCC1=CCOC1 | C=COS(=O)(=O)CCC1=CCOC1 | true | CCCC(C)(C)CCC1CCCC1 | C1=CCOC1 | 204.247 | 48.5878 | 0.823 | 4 | 0 | 25 | 52.6 |
CNCC(=O)N(C)C(=S)NC(C)=C | C=C(C)NC(=S)N(C)C(=O)CNC | false | CCCC(C)C(C)C(C)CC(C)C | 201.295 | 57.2444 | 0.0723 | 3 | 2 | 28 | 44.37 | |
O=S1(=O)CC2COCCCC2=CN1 | O=S1(=O)CC2COCCCC2=CN1 | true | CC1(C)CCC2CCCCCC2C1 | O=S1(=O)CC2COCCCC2=CN1 | 203.263 | 48.5485 | 0.2299 | 3 | 1 | 26 | 55.4 |
NN(CC(O)=O)C(=S)N1CCC=C1 | NN(CC(=O)O)C(=S)N1C=CCC1 | false | CC(C)CC(C)C(C)C1CCCC1 | C1=CNCC1 | 201.251 | 51.5902 | -0.249 | 3 | 2 | 24 | 69.8 |
C=CC1(CC1)N(N=C)C(=S)NC=O | C=CC1(N(N=C)C(=S)NC=O)CC1 | false | CCCC(C)C(CC)C1(CC)CC1 | C1CC1 | 197.263 | 55.3477 | 0.6535 | 3 | 1 | 24 | 44.7 |
CCC(N)C1=CC2=C(OC(=O)N2)S1 | CCC(N)c1cc2[nH]c(=O)oc2s1 | false | CCC(C)C1CC2CC(C)CC2C1 | O=c1[nH]c2ccsc2o1 | 198.247 | 51.9311 | 1.5924 | 4 | 2 | 23 | 72.02 |
CC1(CNCC2=C1N=C(N)S2)C#N | CC1(C#N)CNCc2sc(N)nc21 | false | CCC1(C)CCCC2CC(C)CC21 | c1nc2c(s1)CNCC2 | 194.263 | 51.1981 | 0.60978 | 5 | 2 | 23 | 74.73 |
CC(=O)C1(CO)NC1CNC(N)=S | CC(=O)C1(CO)NC1CNC(N)=S | true | CCC1(C(C)C)CC1CCC(C)C | C1CN1 | 203.267 | 52.2096 | -1.8885 | 4 | 4 | 26 | 97.29 |
CCC1=CC=CC#CC2=CC1=CS2 | CCC1=CC=CC#Cc2cc1cs2 | false | CCC1CCCCCC2CCC1C2 | C1#Cc2cc(cs2)C=CC=C1 | 186.279 | 58.605 | 3.4628 | 1 | 0 | 23 | 0 |
CN1CCC2(C)NS(=O)(=O)C12C=C | C=CC12N(C)CCC1(C)NS2(=O)=O | false | CCC12C(C)CCC1(C)CC2(C)C | O=S1(=O)NC2CCNC21 | 202.279 | 50.6355 | -0.1041 | 3 | 1 | 27 | 49.41 |
CC1=NOC(OCC=C1)S(C)(=O)=O | CC1=NOC(S(C)(=O)=O)OCC=C1 | false | CC1CCCCC(C(C)(C)C)CC1 | C1=CCOCON=C1 | 205.235 | 47.9178 | 0.2935 | 5 | 0 | 24 | 64.96 |
COC(C=C)=CNS(=O)(=O)CC#N | C=CC(=CNS(=O)(=O)CC#N)OC | false | CCCC(C)(C)CCC(CC)CC | 202.235 | 47.8245 | 0.10318 | 4 | 1 | 23 | 79.19 | |
CCC(=O)C(=NO)S(=O)(=O)NNC | CCC(=O)C(=NO)S(=O)(=O)NNC | true | CCCC(C)(C)C(CC)C(C)CC | 209.227 | 45.6347 | -1.193 | 6 | 3 | 24 | 107.86 | |
CCC(=O)C=C1OCC2=C1SN=N2 | CCC(=O)C=C1OCc2nnsc21 | false | CCC(C)CC1CCC2CCCC21 | C=C1OCc2nnsc21 | 196.231 | 47.973 | 1.3883 | 5 | 0 | 21 | 52.08 |
CN=C1CCCC(O)CN1C(N)=S | CN=C1CCCC(O)CN1C(N)=S | true | CCC1CCCC(C)CC1C(C)C | N=C1CCCCCN1 | 201.295 | 56.7082 | 0.1051 | 3 | 2 | 28 | 61.85 |
CC1=CC2=C(S1)C(C#N)=C(C)NC2 | CC1=C(C#N)c2sc(C)cc2CN1 | false | CCC1C(C)CCC2CC(C)CC21 | C1=Cc2sccc2CN1 | 190.271 | 54.1027 | 2.4143 | 3 | 1 | 23 | 35.82 |
NN1C=CC2(CC(C2)C#C)NC1=S | C#CC1CC2(C=CN(N)C(=S)N2)C1 | false | CCC1CC2(CCC(C)C(C)C2)C1 | S=C1NC=CC2(CCC2)N1 | 193.275 | 55.1881 | 0.3459 | 2 | 2 | 24 | 41.29 |
CC(C#N)C1=C(C)C2=C(S1)N=NO2 | Cc1c(C(C)C#N)sc2nnoc12 | false | CCC(C)C1CC2CCCC2C1C | c1cc2onnc2s1 | 193.231 | 48.446 | 2.2198 | 5 | 0 | 20 | 62.71 |
ON1C2C=CC(CCNC1=S)C2=O | O=C1C2C=CC1N(O)C(=S)NCC2 | false | CC1CCCC2CCC(C1C)C2C | O=C1C2C=CC1NC(=S)NCC2 | 198.247 | 50.2682 | 0.0795 | 3 | 2 | 23 | 52.57 |
CC1N=C2N(O)SC(C)=C2CC1N | CC1=C2CC(N)C(C)N=C2N(O)S1 | false | CC1CC2C(C)CC(C)C2CC1C | C1=C2CCCN=C2NS1 | 199.279 | 53.4059 | 1.1314 | 5 | 2 | 26 | 61.85 |
CCNC1=C(CC=O)C(OC)=CS1 | CCNc1scc(OC)c1CC=O | false | CCCC1CCC(CC)C1CCC | c1ccsc1 | 199.275 | 54.8027 | 1.9299 | 4 | 1 | 26 | 38.33 |
CCC12C(NC(=S)N1N)C2(C)C=C | C=CC1(C)C2NC(=S)N(N)C21CC | false | CCC1(C)C2CC(C)C(C)C21CC | S=C1NC2CC2N1 | 197.307 | 56.8741 | 0.7735 | 2 | 2 | 28 | 41.29 |
CC1N(C1(C)CN1CC1)S(C)(=O)=O | CC1N(S(C)(=O)=O)C1(C)CN1CC1 | false | CC1C(C(C)(C)C)C1(C)CC1CC1 | C1NC1CN1CC1 | 204.295 | 50.9898 | -0.2756 | 3 | 0 | 29 | 40.16 |
OC(C1=CC=CO1)C1=CNSC1=N | N=c1s[nH]cc1C(O)c1ccco1 | false | CC1CCCC1C(C)C1CCCC1 | N=c1s[nH]cc1Cc1ccco1 | 196.231 | 47.2942 | 1.23037 | 4 | 3 | 21 | 73.01 |
CC1CS(=O)(=O)C23CCC(CO2)C13 | CC1CS(=O)(=O)C23CCC(CO2)C13 | true | CC1CC(C)(C)C23CCC(CC2)C13 | O=S1(=O)CCC2C3CCC21OC3 | 202.275 | 47.8478 | 0.8036 | 3 | 0 | 27 | 43.37 |
CC1=C2OC3=NSN=C3C2=CC1=C | C=C1C=c2c(oc3nsnc23)=C1C | false | CC1CC2C3CCCC3CC2C1C | C=C1C=c2oc3nsnc3c2=C1 | 190.227 | 51.618 | 0.8052 | 4 | 0 | 19 | 38.92 |
CC1=CCC(NS(N)(=O)=O)C1=NO | CC1=CCC(NS(N)(=O)=O)C1=NO | true | CCC1C(C)CCC1CC(C)(C)C | N=C1C=CCC1 | 205.239 | 47.6264 | -0.6717 | 4 | 3 | 24 | 104.78 |
CC1(CC(O)C1N)C1=C(N)SC=N1 | CC1(c2ncsc2N)CC(O)C1N | false | CC1CC(C)(C2CCCC2C)C1C | c1nc(C2CCC2)cs1 | 199.279 | 52.4776 | 0.0749 | 5 | 3 | 26 | 85.16 |
NCC1OCCC2=C1C=C(CN)S2 | NCc1cc2c(s1)CCOC2CN | false | CCC1CC2CCCC(CC)C2C1 | c1cc2c(s1)CCOC2 | 198.291 | 53.6618 | 0.7793 | 4 | 2 | 27 | 61.27 |
S=C1NC2CC(C2)(CC2CN12)C#C | C#CC12CC(C1)NC(=S)N1CC1C2 | false | CCC12CC(CC(C)C3CC3C1)C2 | S=C1NC2CC(C2)CC2CN12 | 192.287 | 55.1327 | 0.7308 | 1 | 1 | 25 | 15.04 |
NC1=CN=NC2=C1C(O)S(=O)(=O)C2 | Nc1cnnc2c1C(O)S(=O)(=O)C2 | false | CC1CCCC2CC(C)(C)C(C)C12 | O=S1(=O)Cc2ccnnc2C1 | 201.207 | 44.028 | -1.0219 | 6 | 2 | 20 | 106.17 |
CC(=C)C1=C(N)N=C(CCC#C)S1 | C#CCCc1nc(N)c(C(=C)C)s1 | false | CCCCC1CC(C)C(C(C)C)C1 | c1cscn1 | 192.287 | 58.3884 | 2.3242 | 3 | 1 | 25 | 38.91 |
CCN(N)C(=S)N1CCC=CC1=N | CCN(N)C(=S)N1CCC=CC1=N | true | CCC(C)C(C)C1CCCCC1C | N=C1C=CCCN1 | 198.295 | 57.3551 | 0.70607 | 3 | 2 | 27 | 56.35 |
NCCOS(=O)(=O)CN1CC1CN | NCCOS(=O)(=O)CN1CC1CN | true | CCCCC(C)(C)CC1CC1CC | C1CN1 | 209.271 | 48.3416 | -2.1081 | 6 | 2 | 28 | 98.42 |
OC12CC1OC=CCC2S(O)(=O)=O | O=S(=O)(O)C1CC=COC2CC21O | false | CC(C)(C)C1CCCCC2CC21C | C1=COC2CC2CC1 | 206.219 | 43.5334 | -0.3198 | 4 | 2 | 23 | 83.83 |
CC1(C)OC1S(=O)(=O)NC(=C)CO | C=C(CO)NS(=O)(=O)C1OC1(C)C | false | CCC(C)CC(C)(C)C1CC1(C)C | C1CO1 | 207.251 | 47.2333 | -0.4533 | 4 | 2 | 26 | 78.93 |
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